1-cyclopentyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 503397
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1ncnc1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H26N6O3/c29-22(27-11-9-26(10-12-27)17-3-1-2-4-17)21-13-20(31-25-21)14-30-19-7-5-18(6-8-19)28-16-23-15-24-28/h5-8,13,15-17H,1-4,9-12,14H2
• InChIKey: OPDYWEYYRQSOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-cyclopentyl-4-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.111060575
• LogD (pH = 7.4): 1.7514226
• Log P: 2.1095572
• 摩尔折射率: 116.9522 cm^3
• 极化性: 44.119865 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.25
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6